 
  Mrv0541 07251214032D          
 
  8  7  0  0  0  0            999 V2000
   16.4587  -11.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986  -11.4159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611  -11.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069  -10.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319  -12.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0621  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668  -11.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7599  -10.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001755

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <INCHI_KEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <FORMULA>
C2H4O5S

> <MOLECULAR_WEIGHT>
140.115

> <EXACT_MASS>
139.977943928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321029064325284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfoacetic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-1.0258226076666666

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9296201811886906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.770386468067846

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
22.9875

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
